ZINC 12

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.66	9.57	-56.09	3	6	1	71	434.347	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.66	7.36	-18.79	2	6	0	70	433.339	5	↓ MOL2 SDF SMILES Flexibase

58540872

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PLD1-1-E	Phospholipase D1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	85	0.34	Binding ≤ 10μM
PLD2-1-E	Phospholipase D2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1900	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PLD1_HUMAN	Q13393	Phospholipase D1, Human	400	0.31	Binding ≤ 1μM
PLD1_HUMAN	Q13393	Phospholipase D1, Human	400	0.31	Binding ≤ 10μM
PLD2_HUMAN	O14939	Phospholipase D2, Human	1100	0.29	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.66	9.56	-52.91	3	6	1	71	434.347	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.66	7.34	-15.87	2	6	0	70	433.339	5	↓ MOL2 SDF SMILES Flexibase

58548392

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PLD1-1-E	Phospholipase D1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	780	0.31	Binding ≤ 10μM
PLD2-1-E	Phospholipase D2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	210	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PLD1_HUMAN	Q13393	Phospholipase D1, Human	32	0.37	Binding ≤ 1μM
PLD2_HUMAN	O14939	Phospholipase D2, Human	210	0.33	Binding ≤ 1μM
PLD1_HUMAN	Q13393	Phospholipase D1, Human	32	0.37	Binding ≤ 10μM
PLD2_HUMAN	O14939	Phospholipase D2, Human	1100	0.30	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.83	9.22	-52.66	3	6	1	71	379.484	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	7	-18.17	2	6	0	70	378.476	5	↓ MOL2 SDF SMILES Flexibase

58548467

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PLD1-1-E	Phospholipase D1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	79	0.34	Binding ≤ 10μM
PLD2-1-E	Phospholipase D2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1900	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PLD1_HUMAN	Q13393	Phospholipase D1, Human	540	0.30	Binding ≤ 1μM
PLD1_HUMAN	Q13393	Phospholipase D1, Human	540	0.30	Binding ≤ 10μM
PLD2_HUMAN	O14939	Phospholipase D2, Human	1400	0.28	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.23	9.63	-53.12	3	6	1	71	391.495	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.23	7.41	-18.27	2	6	0	70	390.487	6	↓ MOL2 SDF SMILES Flexibase

58563835

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PLD1-1-E	Phospholipase D1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6	0.41	Binding ≤ 10μM
PLD2-1-E	Phospholipase D2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	140	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PLD1_HUMAN	Q13393	Phospholipase D1, Human	55	0.36	Binding ≤ 1μM
PLD2_HUMAN	O14939	Phospholipase D2, Human	130	0.34	Binding ≤ 1μM
PLD1_HUMAN	Q13393	Phospholipase D1, Human	55	0.36	Binding ≤ 10μM
PLD2_HUMAN	O14939	Phospholipase D2, Human	130	0.34	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.06	9.06	-53.84	3	6	1	71	399.902	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.06	6.84	-17.18	2	6	0	70	398.894	5	↓ MOL2 SDF SMILES Flexibase

58564017

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PLD1-1-E	Phospholipase D1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.29	Binding ≤ 10μM
PLD2-1-E	Phospholipase D2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1100	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PLD1_HUMAN	Q13393	Phospholipase D1, Human	1000	0.29	Binding ≤ 1μM
PLD1_HUMAN	Q13393	Phospholipase D1, Human	1000	0.29	Binding ≤ 10μM
PLD2_HUMAN	O14939	Phospholipase D2, Human	1100	0.29	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.44	7.84	-53.53	3	7	1	81	395.483	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	5.63	-18.46	2	7	0	79	394.475	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 188672
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 188672 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=188672&filter.purchasability=annotated

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<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "188672"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

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